CID 135399103

650628-64-1

Structural Information

Molecular Formula

C₁₁H₇ClN₄O

SMILES

C1=CC(=CC(=C1)Cl)N2C3=C(C=N2)C(=O)NC=N3

InChI

InChI=1S/C11H7ClN4O/c12-7-2-1-3-8(4-7)16-10-9(5-15-16)11(17)14-6-13-10/h1-6H,(H,13,14,17)

InChIKey

MKPBMRRXCXUQGA-UHFFFAOYSA-N

Compound name

1-(3-chlorophenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 246.03084 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	247.03812	150.1
[M+Na]+	269.02006	163.7
[M-H]-	245.02356	152.2
[M+NH4]+	264.06466	165.2
[M+K]+	284.99400	156.4
[M+H-H2O]+	229.02810	141.0
[M+HCOO]-	291.02904	166.1
[M+CH3COO]-	305.04469	162.7
[M+Na-2H]-	267.00551	157.5
[M]+	246.03029	153.0
[M]-	246.03139	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe